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Title: Role of Water in the Reversible Optoelectronic Degradation in Hybrid Perovskites at Low Pressure

Abstract

There is no doubt about the potential offered by the low-cost fabrication and high efficiency of hybrid organic–inorganic perovskite solar cells. However, the service lifetimes of these devices must be increased from months to years to capitalize on their potential. The archetypal hybrid perovskite for solar cells, methylammonium lead iodide (CH3NH3PbI3, abbreviated MAPI), readily degrades in ambient atmosphere under standard operating conditions. Understanding the origin and effects of this degradation can pave the way to better engineer photovoltaic devices and the perovskite material itself. Herein we present the effects of varying pressure on the electrical performance of MAPI solar cells. Solar cell parameters, especially open circuit voltage, are significantly affected by the total ambient pressure and present an unexpected reversible behavior upon pressure cycling. We complement photoluminescence studies as a function of ambient atmosphere and temperature with first-principles density functional theory (DFT) calculations. The results suggest that the reversible intercalation of water in MAPI is a necessary component underlying this behavior.

Authors:
 [1];  [2];  [2];  [3];  [3];  [4];  [4];  [5];  [5];  [4]; ORCiD logo [6];  [7]; ORCiD logo [2]
  1. Arizona State Univ., Tempe, AZ (United States). School of Electrical, Computer, and Energy Engineering and School of Molecular Sciences
  2. Arizona State Univ., Tempe, AZ (United States). School of Electrical, Computer, and Energy Engineering
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
  4. Federal Inst. of Technology, Lausanne (Switzerland). Inst. of Microengineering
  5. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials and Advanced Photon Source
  6. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Chicago, IL (United States). Computation Inst.
  7. Univ. of California, San Diego, CA (United States). Dept. of Nanoengineering
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF); Swiss National Science Foundation (SNSF); Swiss Federal Office of Energy (SFOE); Nano-Tera.CH (NTCH) Initiative; Univ. of California, San Diego, CA (United States)
OSTI Identifier:
1432957
Grant/Contract Number:  
AC02-06CH11357; AC02-05CH11231; 1144616; SI/501072-01; EEC-1041895
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 46
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 14 SOLAR ENERGY

Citation Formats

Hall, Genevieve N., Stuckelberger, Michael, Nietzold, Tara, Hartman, Jessi, Park, Ji-Sang, Werner, Jeremie, Niesen, Bjoern, Cummings, Marvin L., Rose, Volker, Ballif, C, Chan, Maria K. Y., Fenning, David P., and Bertoni, Mariana I.. Role of Water in the Reversible Optoelectronic Degradation in Hybrid Perovskites at Low Pressure. United States: N. p., 2017. Web. https://doi.org/10.1021/acs.jpcc.7b06402.
Hall, Genevieve N., Stuckelberger, Michael, Nietzold, Tara, Hartman, Jessi, Park, Ji-Sang, Werner, Jeremie, Niesen, Bjoern, Cummings, Marvin L., Rose, Volker, Ballif, C, Chan, Maria K. Y., Fenning, David P., & Bertoni, Mariana I.. Role of Water in the Reversible Optoelectronic Degradation in Hybrid Perovskites at Low Pressure. United States. https://doi.org/10.1021/acs.jpcc.7b06402
Hall, Genevieve N., Stuckelberger, Michael, Nietzold, Tara, Hartman, Jessi, Park, Ji-Sang, Werner, Jeremie, Niesen, Bjoern, Cummings, Marvin L., Rose, Volker, Ballif, C, Chan, Maria K. Y., Fenning, David P., and Bertoni, Mariana I.. Tue . "Role of Water in the Reversible Optoelectronic Degradation in Hybrid Perovskites at Low Pressure". United States. https://doi.org/10.1021/acs.jpcc.7b06402. https://www.osti.gov/servlets/purl/1432957.
@article{osti_1432957,
title = {Role of Water in the Reversible Optoelectronic Degradation in Hybrid Perovskites at Low Pressure},
author = {Hall, Genevieve N. and Stuckelberger, Michael and Nietzold, Tara and Hartman, Jessi and Park, Ji-Sang and Werner, Jeremie and Niesen, Bjoern and Cummings, Marvin L. and Rose, Volker and Ballif, C and Chan, Maria K. Y. and Fenning, David P. and Bertoni, Mariana I.},
abstractNote = {There is no doubt about the potential offered by the low-cost fabrication and high efficiency of hybrid organic–inorganic perovskite solar cells. However, the service lifetimes of these devices must be increased from months to years to capitalize on their potential. The archetypal hybrid perovskite for solar cells, methylammonium lead iodide (CH3NH3PbI3, abbreviated MAPI), readily degrades in ambient atmosphere under standard operating conditions. Understanding the origin and effects of this degradation can pave the way to better engineer photovoltaic devices and the perovskite material itself. Herein we present the effects of varying pressure on the electrical performance of MAPI solar cells. Solar cell parameters, especially open circuit voltage, are significantly affected by the total ambient pressure and present an unexpected reversible behavior upon pressure cycling. We complement photoluminescence studies as a function of ambient atmosphere and temperature with first-principles density functional theory (DFT) calculations. The results suggest that the reversible intercalation of water in MAPI is a necessary component underlying this behavior.},
doi = {10.1021/acs.jpcc.7b06402},
journal = {Journal of Physical Chemistry. C},
number = 46,
volume = 121,
place = {United States},
year = {2017},
month = {10}
}

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Works referenced in this record:

Stability of Metal Halide Perovskite Solar Cells
journal, September 2015

  • Leijtens, Tomas; Eperon, Giles E.; Noel, Nakita K.
  • Advanced Energy Materials, Vol. 5, Issue 20
  • DOI: 10.1002/aenm.201500963

Reversible Hydration of CH 3 NH 3 PbI 3 in Films, Single Crystals, and Solar Cells
journal, April 2015


Oxygen Intercalation Induced by Photocatalysis on the Surface of Hybrid Lead Halide Perovskites
journal, March 2016

  • Kong, Weiguang; Rahimi-Iman, Arash; Bi, Gang
  • The Journal of Physical Chemistry C, Vol. 120, Issue 14
  • DOI: 10.1021/acs.jpcc.6b00496

On the Thermal and Thermodynamic (In)Stability of Methylammonium Lead Halide Perovskites
journal, August 2016

  • Brunetti, Bruno; Cavallo, Carmen; Ciccioli, Andrea
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep31896

Investigation of CH 3 NH 3 PbI 3 Degradation Rates and Mechanisms in Controlled Humidity Environments Using in Situ Techniques
journal, January 2015

  • Yang, Jinli; Siempelkamp, Braden D.; Liu, Dianyi
  • ACS Nano, Vol. 9, Issue 2
  • DOI: 10.1021/nn506864k

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Van der Waals Density Functional for General Geometries
journal, June 2004


Structural and optical properties of methylammonium lead iodide across the tetragonal to cubic phase transition: implications for perovskite solar cells
journal, January 2016

  • Quarti, Claudio; Mosconi, Edoardo; Ball, James M.
  • Energy & Environmental Science, Vol. 9, Issue 1
  • DOI: 10.1039/C5EE02925B

Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic–inorganic trihalide perovskites
journal, July 2016

  • Kong, Lingping; Liu, Gang; Gong, Jue
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 32
  • DOI: 10.1073/pnas.1609030113

    Works referencing / citing this record:

    The Relationship between Chemical Flexibility and Nanoscale Charge Collection in Hybrid Halide Perovskites
    journal, March 2018

    • Luo, Yanqi; Aharon, Sigalit; Stuckelberger, Michael
    • Advanced Functional Materials, Vol. 28, Issue 18
    • DOI: 10.1002/adfm.201706995

    Doping strategies for small molecule organic hole-transport materials: impacts on perovskite solar cell performance and stability
    journal, January 2019

    • Schloemer, Tracy H.; Christians, Jeffrey A.; Luther, Joseph M.
    • Chemical Science, Vol. 10, Issue 7
    • DOI: 10.1039/c8sc05284k

    Water in hybrid perovskites: Bulk MAPbI 3 degradation via super-hydrous state
    journal, April 2019

    • Kakekhani, Arvin; Katti, Radhika N.; Rappe, Andrew M.
    • APL Materials, Vol. 7, Issue 4
    • DOI: 10.1063/1.5087290